polymlp-00283-hybrid-0002 (Mo-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2576.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred401.png

Equation of state

../../../../_images/polymlp_eos401.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep401.png

Phonon density of states

../../../../_images/polymlp_phonon_dos401.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35643

-6.35556

icsd-246446-[Bi(III)]

-6.35643

-6.35556

icsd-648333-[Pa]

-6.35643

-6.35556

icsd-43216-[Sn(tI2)]

-6.35643

-6.35556

icsd-157920-[IrV]

-6.35643

-6.35556

icsd-31829-[Graphite(3R)]

-6.35642

-6.35566

icsd-194468-[I2]

-6.35642

-6.35642

icsd-644520-[N2(epsilon)]

-6.35642

-6.35745

icsd-656457-[Po(hR1)]

-6.35642

-6.35568

icsd-52412-[Sc]

-6.35641

-6.35641

icsd-97742-[Sb2Te3]

-6.35641

-6.35532

icsd-31692-[Pu(mP16)]

-6.3564

-6.35594

icsd-109012-[Li(cI16)]

-6.35631

-6.36074

icsd-105489-[FeB]

-6.35629

-6.36097

icsd-108326-[Cr3Si]

-6.2683

-6.26901

icsd-30606-[Se(beta)]

-6.20011

-6.20598

icsd-76041-[U(beta)]

-6.18952

-6.18967

icsd-76166-[U(beta)-CrFe]

-6.18936

-6.18966

icsd-280872-[Ta(tP30)]

-6.18936

-6.18965

icsd-189786-[Si(oS16)]

-6.13553

-6.13875

icsd-52501-[Te(mP4)]

-6.13552

-6.13847

icsd-248474-[Pu(oF8)]

-6.1311

-6.1331

icsd-57192-[Cs(tP8)]

-6.12573

-6.12375

icsd-2091-[Se3S5]

-6.12539

-6.12609

icsd-43058-[Mn(alpha)-Mn(cI58)]

-6.08638

-6.08647

icsd-653797-[Pu(mS34)]

-6.08535

-6.08846

icsd-165725-[Co(tP28)]

-6.06558

-6.06914

icsd-642937-[Mn(cP20)]

-6.03786

-6.041

icsd-639810-[In]

-6.03201

-6.03372

icsd-168172-[I(Immm)]

-6.03201

-6.03373

icsd-248500-[O2(mS4)]

-6.03198

-6.03254

icsd-26482-[N2(cP8)]

-6.02969

-6.0313

icsd-27249-[CO]

-6.02968

-6.03129

icsd-245956-[Ge]

-6.02968

-6.03124

icsd-653381-[U]

-5.99898

-5.99735

icsd-652876-[hcp-Mg]

-5.99898

-5.99735

icsd-236858-[O8]

-5.98692

-5.98831

icsd-616526-[As]

-5.98686

-5.98798

icsd-653045-[Se(gamma)]

-5.98681

-5.98792

icsd-104296-[Hg(LT)]

-5.98677

-5.9916

icsd-108682-[Pr(hP6)]

-5.98675

-5.99165

icsd-187431-[CaHg2]

-5.96194

-5.96225

icsd-56897-[SmNiSb]

-5.96194

-5.96225

icsd-52914-[ccp-Cu]

-5.92318

-5.92394

icsd-161381-[K(HP)]

-5.92235

-5.92426

icsd-652633-[Sm]

-5.9203

-5.92066

icsd-37090-[S6]

-5.90819

-5.90747

icsd-52916-[La]

-5.90298

-5.90112

icsd-165132-[B28]

-5.88711

-5.88533

icsd-42679-[Sb(mP4)]

-5.82371

-5.82394

icsd-188336-[(Ca8)xCa2]

-5.82371

-5.82498

icsd-609832-[P(black)]

-5.82371

-5.82498

icsd-43251-[S8(Fddd)]

-5.78343

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74542

-5.74741

icsd-189460-[MnP]

-5.74273

-5.74291

icsd-189436-[B(tP50)]

-5.70191

-5.7039

icsd-26463-[S12]

-5.69761

-5.7003

icsd-182760-[C(C2/m)]

-5.68844

-5.69039

icsd-15535-[O2(hR2)]

-5.64188

-5.64276

icsd-173517-[Ge(HP)]

-5.63439

-5.63765

icsd-30101-[Wurtzite-ZnS(2H)]

-5.63257

-5.63417

icsd-24892-[N2]

-5.63224

-5.63345

icsd-56503-[GaSb]

-5.53964

-5.54007

icsd-236662-[Sn]

-5.53964

-5.54006

icsd-653719-[Bi]

-5.53961

-5.5398

icsd-109018-[Cs(HP)]

-5.53744

-5.54151

icsd-162242-[Ca(III)]

-5.52381

-5.52431

icsd-109035-[Ca.15Sn.85]

-5.50273

-5.50067

icsd-162256-[Ga]

-5.44253

-5.44368

icsd-62747-[B(hR12)]

-5.4244

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.37589

-5.37619

icsd-109028-[Bi(I4/mcm)]

-5.28805

-5.28809

icsd-43211-[Po(alpha)]

-5.22687

-5.21648

icsd-109027-[Sr(HP)]

-5.22687

-5.2165

icsd-181082-[C(P1)]

-5.22687

-5.2165

icsd-28540-[H2]

-5.22687

-5.2254

icsd-182732-[BN(P1)]

-5.22683

-5.22432

icsd-31170-[C(P63mc)]

-5.14385

-5.14414

icsd-193439-[Graphite(2H)]

-5.14374

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01005

-5.00871

icsd-88820-[Si(HP)]

-4.66698

-4.66789

icsd-185973-[C3N2]

-4.2285

-4.22964

icsd-167204-[Ge(hP8)]

-4.21333

-4.21625

icsd-245950-[Ge(cF136)]

-4.17775

-4.18039

icsd-41979-[Diamond-C(cF8)]

-4.16658

-4.16738

icsd-181908-[Si(I4/mmm)]

-4.08203

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1748

3.1473

3.1473

3.1473

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5619

5.0318

5.0318

2.629

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1748

3.1473

3.1473

3.1473

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.6699

2.9701

2.9701

18.8057

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.9924

2.5775

5.3847

9.1498

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.5926

5.6315

5.6315

5.6315

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2948

2.5861

2.5861

2.5861

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.4342

3.9882

3.9882

3.9882

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1748

3.1473

3.1473

3.1473

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.6696

2.5485

5.341

4.6776

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

477.0

178.0

178.0

0.0

0.0

0.0

178.0

477.0

178.0

0.0

0.0

0.0

178.0

178.0

477.0

0.0

0.0

0.0

0.0

0.0

0.0

106.6

0.0

0.0

0.0

0.0

0.0

0.0

106.6

0.0

0.0

0.0

0.0

0.0

0.0

106.6
Elastic constants [Sn]

1

2

3

4

5

6

326.4

145.2

151.8

0.0

0.0

0.0

145.2

326.4

151.8

0.0

0.0

0.0

151.8

151.8

351.9

0.0

0.0

0.0

0.0

0.0

0.0

39.9

0.0

0.0

0.0

0.0

0.0

0.0

39.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

435.4

219.6

178.0

0.0

0.0

0.0

219.6

435.4

178.0

0.0

0.0

0.0

178.0

178.0

477.0

0.0

0.0

0.0

0.0

0.0

0.0

107.4

0.0

0.0

0.0

0.0

0.0

0.0

107.4

0.0

0.0

0.0

0.0

0.0

0.0

150.5
Elastic constants [Sm]

1

2

3

4

5

6

356.5

199.9

210.9

11.1

0.0

0.0

199.9

356.6

210.9

0.0

0.0

0.0

210.9

210.9

354.3

0.0

0.0

0.0

11.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

10.8

0.0

0.0

0.0

0.0

10.8

76.2
Elastic constants [La]

1

2

3

4

5

6

450.2

169.0

206.8

0.0

0.0

0.0

169.0

334.5

215.8

0.0

0.0

0.0

206.8

215.8

324.3

0.0

0.0

0.0

0.0

0.0

0.0

34.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

90.6

137.6

137.6

0.0

0.0

0.0

137.6

90.6

137.6

0.0

0.0

0.0

137.6

137.6

90.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [sc]

1

2

3

4

5

6

371.9

97.6

97.6

0.0

0.0

0.0

97.6

371.9

97.6

0.0

0.0

0.0

97.6

97.6

371.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

118.8

316.2

316.2

0.0

0.0

0.0

316.2

118.8

316.2

0.0

0.0

0.0

316.2

316.2

118.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [bcc]

1

2

3

4

5

6

477.0

178.0

178.0

0.0

0.0

0.0

178.0

477.0

178.0

0.0

0.0

0.0

178.0

178.0

477.0

0.0

0.0

0.0

0.0

0.0

0.0

106.6

0.0

0.0

0.0

0.0

0.0

0.0

106.6

0.0

0.0

0.0

0.0

0.0

0.0

106.6
Elastic constants [hcp]

1

2

3

4

5

6

459.2

145.3

168.7

0.0

0.0

0.0

145.3

387.1

222.9

0.0

0.0

0.0

168.7

222.9

352.7

0.0

0.0

0.0

0.0

0.0

0.0

32.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0