polymlp-00098 (Sc-2024-07-19)

Energy distribution

../../../../_images/distribution2698.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred523.png

Equation of state

../../../../_images/polymlp_eos523.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep523.png

Phonon density of states

../../../../_images/polymlp_phonon_dos523.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653381-[U]

-4.22074

-4.21972

icsd-652876-[hcp-Mg]

-4.22074

-4.21971

icsd-236858-[O8]

-4.22073

-4.2197

icsd-31692-[Pu(mP16)]

-4.22071

-4.21965

icsd-652633-[Sm]

-4.20574

-4.20579

icsd-52916-[La]

-4.19738

-4.19679

icsd-31170-[C(P63mc)]

-4.19738

-4.19679

icsd-161381-[K(HP)]

-4.19737

-4.19677

icsd-182587-[Nickeline-NiAs]

-4.19734

-4.19675

icsd-189786-[Si(oS16)]

-4.17544

-4.17436

icsd-104296-[Hg(LT)]

-4.17225

-4.17193

icsd-52914-[ccp-Cu]

-4.17225

-4.172

icsd-168172-[I(Immm)]

-4.17225

-4.17199

icsd-42679-[Sb(mP4)]

-4.17224

-4.17201

icsd-246446-[Bi(III)]

-4.17224

-4.17199

icsd-57192-[Cs(tP8)]

-4.17224

-4.17199

icsd-248500-[O2(mS4)]

-4.17223

-4.17197

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

-4.17221

-4.17198

icsd-639810-[In]

-4.1722

-4.17195

icsd-108682-[Pr(hP6)]

-4.17215

-4.17184

icsd-187431-[CaHg2]

-4.16419

-4.16428

icsd-56897-[SmNiSb]

-4.16417

-4.16421

icsd-157920-[IrV]

-4.151

-4.15074

icsd-109012-[Li(cI16)]

-4.15094

-4.152

icsd-2091-[Se3S5]

-4.13012

-4.13681

icsd-52412-[Sc]

-4.1161

-4.11564

icsd-162256-[Ga]

-4.11608

-4.11563

icsd-194468-[I2]

-4.11608

-4.11576

icsd-648333-[Pa]

-4.11606

-4.1156

icsd-105489-[FeB]

-4.11605

-4.11572

icsd-43216-[Sn(tI2)]

-4.11597

-4.11545

icsd-76156-[bcc-W]

-4.11595

-4.11585

icsd-656457-[Po(hR1)]

-4.11594

-4.11585

icsd-97742-[Sb2Te3]

-4.11589

-4.11574

icsd-248474-[Pu(oF8)]

-4.11233

-4.1112

icsd-27249-[CO]

-4.09907

-4.10056

icsd-26482-[N2(cP8)]

-4.09906

-4.1006

icsd-280872-[Ta(tP30)]

-4.08726

-4.0868

icsd-189436-[B(tP50)]

-4.07084

-4.07466

icsd-653797-[Pu(mS34)]

-4.06443

-4.07227

icsd-642937-[Mn(cP20)]

-4.05084

-4.04799

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

-4.03898

-4.0422

icsd-609832-[P(black)]

-4.03004

-4.03123

icsd-43251-[S8(Fddd)]

-4.02687

-4.02751

icsd-52501-[Te(mP4)]

-4.02679

-4.02538

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

-4.01985

-4.01899

icsd-76041-[U(beta)]

-4.01463

-4.0125

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

-4.00507

-4.0068

icsd-43539-[Ga(Cmcm)]

-4.00179

-3.99878

icsd-30606-[Se(beta)]

-3.99112

-3.99651

icsd-108326-[Cr3Si]

-3.98361

-3.97922

icsd-165725-[Co(tP28)]

-3.93372

-3.93721

icsd-37090-[S6]

-3.921

-3.91357

icsd-644520-[N2(epsilon)]

-3.91934

-3.91977

icsd-189460-[MnP]

-3.85188

-3.85116

icsd-236662-[Sn]

-3.82516

-3.82528

icsd-653719-[Bi]

-3.82515

-3.82516

icsd-56503-[GaSb]

-3.82514

-3.82527

icsd-62747-[B(hR12)]

-3.81581

-3.8152

icsd-109018-[Cs(HP)]

-3.81324

-3.81239

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

-3.80467

-3.80411

icsd-188336-[(Ca8)xCa2]

-3.70722

-3.70763

icsd-245956-[Ge]

-3.55273

-3.55098

icsd-173517-[Ge(HP)]

-3.48285

-3.48699

icsd-185973-[C3N2]

-3.47848

-3.48093

icsd-109027-[Sr(HP)]

-3.47644

-3.47656

icsd-162242-[Ca(III)]

-3.47643

-3.47659

icsd-182732-[BN(P1)]

-3.47628

-3.47663

icsd-43211-[Po(alpha)]

-3.47616

-3.4764

icsd-181082-[C(P1)]

-3.47616

-3.4764

icsd-616526-[As]

-3.47615

-3.47652

icsd-31829-[Graphite(3R)]

-3.47614

-3.47649

icsd-653045-[Se(gamma)]

-3.47614

-3.47649

icsd-165132-[B28]

-3.42242

-3.42545

icsd-193439-[Graphite(2H)]

-3.38508

-3.38544

icsd-26463-[S12]

-3.35773

-3.35423

icsd-245950-[Ge(cF136)]

-3.33861

-3.3386

icsd-88815-[Graphite(oS16)]

-3.33813

-3.3381

icsd-28540-[H2]

-3.18236

-3.18569

icsd-88820-[Si(HP)]

-3.14527

-3.14623

icsd-24892-[N2]

-2.95907

-2.95859

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

-2.29958

-2.30028

icsd-167204-[Ge(hP8)]

-2.28775

-2.28571

icsd-15535-[O2(hR2)]

-2.26734

-2.27004

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

-2.26731

-2.26998

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

-2.25679

-2.25485

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8082

3.6956

3.6956

3.5737

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.1488

5.5739

5.5739

3.0948

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8082

3.6956

3.6956

3.5737

90.0

90.0

90.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.8375

3.2745

3.2745

10.4286

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

247.9832

6.2826

6.2826

6.2826

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.4648

2.942

2.942

2.942

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.9084

4.5933

4.5933

4.5933

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.766

3.6535

3.6535

3.6535

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.3972

3.3025

3.3025

5.124

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

39.1

57.8

49.4

0.0

0.0

0.0

57.8

39.1

49.4

0.0

0.0

0.0

49.4

49.4

61.9

0.0

0.0

0.0

0.0

0.0

0.0

21.4

0.0

0.0

0.0

0.0

0.0

0.0

21.4

0.0

0.0

0.0

0.0

0.0

0.0

24.2
Elastic constants [Sn]

1

2

3

4

5

6

84.0

12.5

14.5

0.0

0.0

0.0

12.5

84.0

14.5

0.0

0.0

0.0

14.5

14.5

88.1

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

72.6

24.4

49.4

0.0

0.0

0.0

24.4

72.6

49.4

0.0

0.0

0.0

49.4

49.4

61.9

0.0

0.0

0.0

0.0

0.0

0.0

21.2

0.0

0.0

0.0

0.0

0.0

0.0

21.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [La]

1

2

3

4

5

6

94.8

31.9

32.4

0.0

0.0

0.0

31.9

94.8

32.4

0.0

0.0

0.0

32.4

32.4

99.7

0.0

0.0

0.0

0.0

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

25.8

0.0

0.0

0.0

0.0

0.0

0.0

31.6
Elastic constants [diamond]

1

2

3

4

5

6

0.0

37.7

37.7

0.0

0.0

0.0

37.7

0.0

37.7

0.0

0.0

0.0

37.7

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

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

18.9

24.4

24.4

0.0

0.0

0.0

24.4

18.9

24.4

0.0

0.0

0.0

24.4

24.4

18.9

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

73.2

49.2

49.2

0.0

0.0

0.0

49.2

73.2

49.2

0.0

0.0

0.0

49.2

49.2

73.2

0.0

0.0

0.0

0.0

0.0

0.0

33.9

0.0

0.0

0.0

0.0

0.0

0.0

33.9

0.0

0.0

0.0

0.0

0.0

0.0

33.9
Elastic constants [bcc]

1

2

3

4

5

6

43.0

50.3

50.3

0.0

0.0

0.0

50.3

43.0

50.3

0.0

0.0

0.0

50.3

50.3

43.0

0.0

0.0

0.0

0.0

0.0

0.0

21.9

0.0

0.0

0.0

0.0

0.0

0.0

21.9

0.0

0.0

0.0

0.0

0.0

0.0

21.9
Elastic constants [hcp]

1

2

3

4

5

6

90.2

19.6

27.6

0.0

0.0

0.0

19.6

90.2

27.6

0.0

0.0

0.0

27.6

27.6

86.0

0.0

0.0

0.0

0.0

0.0

0.0

29.7

0.0

0.0

0.0

0.0

0.0

0.0

29.6

0.0

0.0

0.0

0.0

0.0

0.0

35.4