polymlp-00105 (Mo-2024-06-05)

Energy distribution

../../../../_images/distribution2563.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred388.png

Equation of state

../../../../_images/polymlp_eos388.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep388.png

Phonon density of states

../../../../_images/polymlp_phonon_dos388.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35639

-6.35556

icsd-648333-[Pa]

-6.35638

-6.35556

icsd-43216-[Sn(tI2)]

-6.35638

-6.35556

icsd-246446-[Bi(III)]

-6.35638

-6.35556

icsd-157920-[IrV]

-6.35638

-6.35556

icsd-194468-[I2]

-6.35638

-6.35642

icsd-31829-[Graphite(3R)]

-6.35638

-6.35566

icsd-644520-[N2(epsilon)]

-6.35638

-6.35745

icsd-656457-[Po(hR1)]

-6.35638

-6.35568

icsd-52412-[Sc]

-6.35637

-6.35641

icsd-97742-[Sb2Te3]

-6.35637

-6.35532

icsd-31692-[Pu(mP16)]

-6.35636

-6.35594

icsd-109012-[Li(cI16)]

-6.35629

-6.36074

icsd-105489-[FeB]

-6.35627

-6.36097

icsd-108326-[Cr3Si]

-6.26807

-6.26901

icsd-30606-[Se(beta)]

-6.19265

-6.20598

icsd-76041-[U(beta)]

-6.19039

-6.18967

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

-6.19027

-6.18966

icsd-280872-[Ta(tP30)]

-6.19027

-6.18965

icsd-57192-[Cs(tP8)]

-6.13166

-6.12375

icsd-189786-[Si(oS16)]

-6.12911

-6.13875

icsd-52501-[Te(mP4)]

-6.12908

-6.13847

icsd-248474-[Pu(oF8)]

-6.12881

-6.1331

icsd-2091-[Se3S5]

-6.124

-6.12609

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

-6.08498

-6.08647

icsd-653797-[Pu(mS34)]

-6.08435

-6.08846

icsd-165725-[Co(tP28)]

-6.06377

-6.06914

icsd-642937-[Mn(cP20)]

-6.03341

-6.041

icsd-639810-[In]

-6.03301

-6.03372

icsd-168172-[I(Immm)]

-6.03301

-6.03373

icsd-248500-[O2(mS4)]

-6.03301

-6.03254

icsd-26482-[N2(cP8)]

-6.02818

-6.0313

icsd-245956-[Ge]

-6.02818

-6.03124

icsd-27249-[CO]

-6.02817

-6.03129

icsd-652876-[hcp-Mg]

-6.00213

-5.99735

icsd-653381-[U]

-6.00213

-5.99735

icsd-236858-[O8]

-5.98671

-5.98831

icsd-616526-[As]

-5.98665

-5.98798

icsd-653045-[Se(gamma)]

-5.98658

-5.98792

icsd-104296-[Hg(LT)]

-5.98654

-5.9916

icsd-108682-[Pr(hP6)]

-5.98651

-5.99165

icsd-187431-[CaHg2]

-5.9615

-5.96225

icsd-56897-[SmNiSb]

-5.9615

-5.96225

icsd-52914-[ccp-Cu]

-5.92209

-5.92394

icsd-161381-[K(HP)]

-5.92035

-5.92426

icsd-652633-[Sm]

-5.9195

-5.92066

icsd-37090-[S6]

-5.9194

-5.90747

icsd-52916-[La]

-5.90469

-5.90112

icsd-165132-[B28]

-5.89799

-5.88533

icsd-188336-[(Ca8)xCa2]

-5.82301

-5.82498

icsd-609832-[P(black)]

-5.823

-5.82498

icsd-42679-[Sb(mP4)]

-5.823

-5.82394

icsd-43251-[S8(Fddd)]

-5.78298

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74463

-5.74741

icsd-189460-[MnP]

-5.7427

-5.74291

icsd-189436-[B(tP50)]

-5.70162

-5.7039

icsd-26463-[S12]

-5.6957

-5.7003

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

-5.68709

-5.69039

icsd-15535-[O2(hR2)]

-5.6421

-5.64276

icsd-173517-[Ge(HP)]

-5.63892

-5.63765

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

-5.63327

-5.63417

icsd-24892-[N2]

-5.63273

-5.63345

icsd-236662-[Sn]

-5.53961

-5.54006

icsd-56503-[GaSb]

-5.5396

-5.54007

icsd-109018-[Cs(HP)]

-5.53764

-5.54151

icsd-653719-[Bi]

-5.53735

-5.5398

icsd-162242-[Ca(III)]

-5.52252

-5.52431

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

-5.50331

-5.50067

icsd-162256-[Ga]

-5.4424

-5.44368

icsd-62747-[B(hR12)]

-5.42323

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.37553

-5.37619

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

-5.28899

-5.28809

icsd-43211-[Po(alpha)]

-5.22664

-5.21648

icsd-109027-[Sr(HP)]

-5.22663

-5.2165

icsd-181082-[C(P1)]

-5.22663

-5.2165

icsd-28540-[H2]

-5.22663

-5.2254

icsd-182732-[BN(P1)]

-5.22659

-5.22432

icsd-31170-[C(P63mc)]

-5.14433

-5.14414

icsd-193439-[Graphite(2H)]

-5.14414

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01053

-5.00871

icsd-88820-[Si(HP)]

-4.66649

-4.66789

icsd-185973-[C3N2]

-4.22115

-4.22964

icsd-167204-[Ge(hP8)]

-4.21263

-4.21625

icsd-245950-[Ge(cF136)]

-4.17626

-4.18039

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

-4.16667

-4.16738

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

-4.08104

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1824

3.1475

3.1475

3.1475

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5269

5.0371

5.0371

2.622

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5269

5.0371

5.0371

2.622

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.6561

2.9689

2.9689

18.8196

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.1084

2.5831

5.3524

9.1938

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.6294

5.6318

5.6318

5.6318

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2956

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

63.3967

3.9874

3.9874

3.9874

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1824

3.1475

3.1475

3.1475

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.7167

2.5492

5.3407

4.68

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

484.0

187.1

187.1

0.0

0.0

0.0

187.1

484.0

187.1

0.0

0.0

0.0

187.1

187.1

484.0

0.0

0.0

0.0

0.0

0.0

0.0

111.8

0.0

0.0

0.0

0.0

0.0

0.0

111.8

0.0

0.0

0.0

0.0

0.0

0.0

111.8
Elastic constants [Sn]

1

2

3

4

5

6

371.3

156.0

160.2

0.0

0.0

0.0

156.0

371.3

160.2

0.0

0.0

0.0

160.2

160.2

322.7

0.0

0.0

0.0

0.0

0.0

0.0

47.0

0.0

0.0

0.0

0.0

0.0

0.0

47.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

329.7

156.9

191.4

0.0

32.1

0.0

156.9

371.3

159.3

0.0

0.0

0.0

191.4

159.3

302.0

0.0

0.0

0.0

0.0

0.0

0.0

11.5

0.0

0.0

32.1

0.0

0.0

0.0

78.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

316.6

191.9

204.5

10.7

0.0

0.0

191.9

316.6

204.5

0.0

0.0

0.0

204.5

204.5

360.7

0.0

0.0

0.0

10.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

10.7

0.0

0.0

0.0

0.0

10.7

62.6
Elastic constants [La]

1

2

3

4

5

6

449.3

170.3

218.5

0.0

0.0

0.0

170.3

339.4

215.3

0.0

0.0

0.0

218.5

215.3

301.8

0.0

0.0

0.0

0.0

0.0

0.0

32.6

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
Elastic constants [diamond]

1

2

3

4

5

6

103.5

131.4

131.4

0.0

0.0

0.0

131.4

103.5

131.4

0.0

0.0

0.0

131.4

131.4

103.5

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

353.7

103.9

103.9

0.0

0.0

0.0

103.9

353.7

103.9

0.0

0.0

0.0

103.9

103.9

353.7

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

125.0

304.7

304.7

0.0

0.0

0.0

304.7

125.0

304.7

0.0

0.0

0.0

304.7

304.7

125.0

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

0.0
Elastic constants [bcc]

1

2

3

4

5

6

484.0

187.1

187.1

0.0

0.0

0.0

187.1

484.0

187.1

0.0

0.0

0.0

187.1

187.1

484.0

0.0

0.0

0.0

0.0

0.0

0.0

111.8

0.0

0.0

0.0

0.0

0.0

0.0

111.8

0.0

0.0

0.0

0.0

0.0

0.0

111.8
Elastic constants [hcp]

1

2

3

4

5

6

465.2

152.3

211.3

0.0

0.0

0.0

152.3

401.6

218.9

0.0

0.0

0.0

211.3

218.9

328.8

0.0

0.0

0.0

0.0

0.0

0.0

35.7

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