polymlp-00105-hybrid-0004 (Mo-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2573.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred398.png

Equation of state

../../../../_images/polymlp_eos398.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep398.png

Phonon density of states

../../../../_images/polymlp_phonon_dos398.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35621

-6.35556

icsd-648333-[Pa]

-6.35621

-6.35556

icsd-43216-[Sn(tI2)]

-6.35621

-6.35556

icsd-246446-[Bi(III)]

-6.35621

-6.35556

icsd-157920-[IrV]

-6.35621

-6.35556

icsd-194468-[I2]

-6.3562

-6.35642

icsd-31829-[Graphite(3R)]

-6.3562

-6.35566

icsd-644520-[N2(epsilon)]

-6.3562

-6.35745

icsd-656457-[Po(hR1)]

-6.3562

-6.35568

icsd-52412-[Sc]

-6.35619

-6.35641

icsd-97742-[Sb2Te3]

-6.35619

-6.35532

icsd-31692-[Pu(mP16)]

-6.35618

-6.35594

icsd-109012-[Li(cI16)]

-6.35611

-6.36074

icsd-105489-[FeB]

-6.35609

-6.36097

icsd-108326-[Cr3Si]

-6.2682

-6.26901

icsd-30606-[Se(beta)]

-6.19477

-6.20598

icsd-76041-[U(beta)]

-6.19004

-6.18967

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

-6.18987

-6.18966

icsd-280872-[Ta(tP30)]

-6.18986

-6.18965

icsd-189786-[Si(oS16)]

-6.13142

-6.13875

icsd-52501-[Te(mP4)]

-6.13138

-6.13847

icsd-57192-[Cs(tP8)]

-6.12994

-6.12375

icsd-248474-[Pu(oF8)]

-6.12887

-6.1331

icsd-2091-[Se3S5]

-6.12558

-6.12609

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

-6.08491

-6.08647

icsd-653797-[Pu(mS34)]

-6.08303

-6.08846

icsd-165725-[Co(tP28)]

-6.06406

-6.06914

icsd-642937-[Mn(cP20)]

-6.03506

-6.041

icsd-639810-[In]

-6.03264

-6.03372

icsd-248500-[O2(mS4)]

-6.03263

-6.03254

icsd-168172-[I(Immm)]

-6.03263

-6.03373

icsd-26482-[N2(cP8)]

-6.02864

-6.0313

icsd-245956-[Ge]

-6.02864

-6.03124

icsd-27249-[CO]

-6.02863

-6.03129

icsd-652876-[hcp-Mg]

-6.001

-5.99735

icsd-653381-[U]

-6.001

-5.99735

icsd-236858-[O8]

-5.98714

-5.98831

icsd-616526-[As]

-5.9871

-5.98798

icsd-653045-[Se(gamma)]

-5.98703

-5.98792

icsd-104296-[Hg(LT)]

-5.98701

-5.9916

icsd-108682-[Pr(hP6)]

-5.98697

-5.99165

icsd-187431-[CaHg2]

-5.96172

-5.96225

icsd-56897-[SmNiSb]

-5.96172

-5.96225

icsd-52914-[ccp-Cu]

-5.92167

-5.92394

icsd-161381-[K(HP)]

-5.92101

-5.92426

icsd-652633-[Sm]

-5.9193

-5.92066

icsd-37090-[S6]

-5.91112

-5.90747

icsd-52916-[La]

-5.90432

-5.90112

icsd-165132-[B28]

-5.90088

-5.88533

icsd-609832-[P(black)]

-5.82332

-5.82498

icsd-188336-[(Ca8)xCa2]

-5.82332

-5.82498

icsd-42679-[Sb(mP4)]

-5.82331

-5.82394

icsd-43251-[S8(Fddd)]

-5.7829

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74547

-5.74741

icsd-189460-[MnP]

-5.74303

-5.74291

icsd-189436-[B(tP50)]

-5.70222

-5.7039

icsd-26463-[S12]

-5.69557

-5.7003

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

-5.68742

-5.69039

icsd-15535-[O2(hR2)]

-5.64204

-5.64276

icsd-173517-[Ge(HP)]

-5.63557

-5.63765

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

-5.6333

-5.63417

icsd-24892-[N2]

-5.63271

-5.63345

icsd-236662-[Sn]

-5.53995

-5.54006

icsd-56503-[GaSb]

-5.53995

-5.54007

icsd-653719-[Bi]

-5.53798

-5.5398

icsd-109018-[Cs(HP)]

-5.5378

-5.54151

icsd-162242-[Ca(III)]

-5.5233

-5.52431

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

-5.50322

-5.50067

icsd-162256-[Ga]

-5.44261

-5.44368

icsd-62747-[B(hR12)]

-5.42349

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.37576

-5.37619

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

-5.28815

-5.28809

icsd-43211-[Po(alpha)]

-5.2267

-5.21648

icsd-109027-[Sr(HP)]

-5.2267

-5.2165

icsd-181082-[C(P1)]

-5.2267

-5.2165

icsd-28540-[H2]

-5.2267

-5.2254

icsd-182732-[BN(P1)]

-5.22666

-5.22432

icsd-31170-[C(P63mc)]

-5.14424

-5.14414

icsd-193439-[Graphite(2H)]

-5.14404

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01014

-5.00871

icsd-88820-[Si(HP)]

-4.66628

-4.66789

icsd-185973-[C3N2]

-4.22035

-4.22964

icsd-167204-[Ge(hP8)]

-4.21374

-4.21625

icsd-245950-[Ge(cF136)]

-4.17643

-4.18039

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

-4.16605

-4.16738

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

-4.08081

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1816

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

66.5413

5.035

5.035

2.6247

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5413

5.035

5.035

2.6247

90.0

90.0

90.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.0329

2.5831

5.3457

9.1998

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.6032

5.6316

5.6316

5.6316

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2959

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

63.3872

3.9872

3.9872

3.9872

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1816

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

63.6999

2.5497

5.3386

4.6798

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

467.2

181.9

181.9

0.0

0.0

0.0

181.9

467.2

181.9

0.0

0.0

0.0

181.9

181.9

467.2

0.0

0.0

0.0

0.0

0.0

0.0

104.0

0.0

0.0

0.0

0.0

0.0

0.0

104.0

0.0

0.0

0.0

0.0

0.0

0.0

104.0
Elastic constants [Sn]

1

2

3

4

5

6

370.0

155.3

153.7

0.0

0.0

0.0

155.3

370.0

153.7

0.0

0.0

0.0

153.7

153.7

328.7

0.0

0.0

0.0

0.0

0.0

0.0

49.5

0.0

0.0

0.0

0.0

0.0

0.0

49.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

327.7

155.0

186.3

0.0

30.4

0.0

155.0

370.0

154.1

0.0

0.9

0.0

186.3

154.1

304.8

0.0

0.0

0.0

0.0

0.0

0.0

13.4

0.0

0.0

30.4

0.9

0.0

0.0

81.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [La]

1

2

3

4

5

6

443.8

171.4

212.1

0.0

0.0

0.0

171.4

329.4

214.1

0.0

0.0

0.0

212.1

214.1

299.7

0.0

0.0

0.0

0.0

0.0

0.0

32.3

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

95.0

129.3

129.3

0.0

0.0

0.0

129.3

95.0

129.3

0.0

0.0

0.0

129.3

129.3

95.0

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 [sc]

1

2

3

4

5

6

362.3

101.9

101.9

0.0

0.0

0.0

101.9

362.3

101.9

0.0

0.0

0.0

101.9

101.9

362.3

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

100.5

302.7

302.7

0.0

0.0

0.0

302.7

100.5

302.7

0.0

0.0

0.0

302.7

302.7

100.5

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 [bcc]

1

2

3

4

5

6

467.2

181.9

181.9

0.0

0.0

0.0

181.9

467.2

181.9

0.0

0.0

0.0

181.9

181.9

467.2

0.0

0.0

0.0

0.0

0.0

0.0

104.0

0.0

0.0

0.0

0.0

0.0

0.0

104.0

0.0

0.0

0.0

0.0

0.0

0.0

104.0
Elastic constants [hcp]

1

2

3

4

5

6

466.3

156.5

201.5

0.0

0.0

0.0

156.5

405.8

229.0

0.0

0.0

0.0

201.5

229.0

356.8

0.0

0.0

0.0

0.0

0.0

0.0

37.7

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